Sodium 4-ethynylbenzoate - ≥97% , CAS No.144693-65-2

CAS: 144693-65-2 Cat. No.: S299909 Fórmula: C₉H₅NaO₂ Peso molecular: 168.13 Número EC: 681-063-7 PubChem CID: 23720426

GRADE & PURITY ≥97%

Synonyms

A808265 | DTXSID20635813 | AKOS015909274 | sodium4-ethynylbenzoate | AKOS005258399 | Benzoic acid, 4-ethynyl-, sodium salt (1:1) | VXBLAFDQGACQAR-UHFFFAOYSA-M | FT-0618435 | 4-Ethynylbenzoic acid sodium | Benzoic acid,4-ethynyl-, sodium salt (1:1) | sodiu

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A808265 | DTXSID20635813 | AKOS015909274 | sodium4-ethynylbenzoate | AKOS005258399 | Benzoic acid, 4-ethynyl-, sodium salt (1:1) | VXBLAFDQGACQAR-UHFFFAOYSA-M | FT-0618435 | 4-Ethynylbenzoic acid sodium | Benzoic acid,4-ethynyl-, sodium salt (1:1) | sodiu

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488200600

Sonrisas canónicas

C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]

IUPAC Name

sodium;4-ethynylbenzoate

InChIKey

VXBLAFDQGACQAR-UHFFFAOYSA-M

INCHI

1S/C9H6O2.Na/c1-2-7-3-5-8(6-4-7)9(10)11;/h1,3-6H,(H,10,11);/q;+1/p-1

Isómeros SMILES

C#CC1=CC=C(C=C1)C(=O)[O-].[Na+]

PubChem CID

23720426

Peso molecular

168.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Carboxylic acids Acetylides Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboxylic acid salt - Acetylide - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 168.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 168.019 Da
• Monoisotopic Mass: 168.019 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 144693-65-2, the molecular formula is C9H5NaO2, and the molecular weight is 168.13 g/mol. InChIKey VXBLAFDQGACQAR-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.